N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide

C27H34N4O2 — CID 93052161

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESC[C@H](NC(=O)CCCn1c2ccccc2c2cnn(C)c(=O)c21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H34N4O2/c1-17(27-13-18-10-19(14-27)12-20(11-18)15-27)29-24(32)8-5-9-31-23-7-4-3-6-21(23)22-16-28-30(2)26(33)25(22)31/h3-4,6-7,16-20H,5,8-15H2,1-2H3,(H,29,32)/t17-,18?,19?,20?,27?/m0/s1
InChIKeyMYRBONCSYAORHA-AWYKWWOESA-N
MW446.60 g/mol
LogP4.39
Rot. Bonds6

About N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide

N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 93052161) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID93052161
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESC[C@H](NC(=O)CCCn1c2ccccc2c2cnn(C)c(=O)c21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H34N4O2/c1-17(27-13-18-10-19(14-27)12-20(11-18)15-27)29-24(32)8-5-9-31-23-7-4-3-6-21(23)22-16-28-30(2)26(33)25(22)31/h3-4,6-7,16-20H,5,8-15H2,1-2H3,(H,29,32)/t17-,18?,19?,20?,27?/m0/s1
InChIKeyMYRBONCSYAORHA-AWYKWWOESA-N
XLogP4.39
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (CID 93052161) is N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is C[C@H](NC(=O)CCCn1c2ccccc2c2cnn(C)c(=O)c21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is MYRBONCSYAORHA-AWYKWWOESA-N. The full InChI is InChI=1S/C27H34N4O2/c1-17(27-13-18-10-19(14-27)12-20(11-18)15-27)29-24(32)8-5-9-31-23-7-4-3-6-21(23)22-16-28-30(2)26(33)25(22)31/h3-4,6-7,16-20H,5,8-15H2,1-2H3,(H,29,32)/t17-,18?,19?,20?,27?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 446.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 93052161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).